4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid

C27H26N6O5 — CID 70244851

IUPAC4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cccc3nc(C(=O)NCc4ccnc(N5CCOCC5)c4)cn23)cc1
InChIInChI=1S/C27H26N6O5/c34-25(29-16-19-8-9-28-24(14-19)32-10-12-38-13-11-32)21-17-33-22(2-1-3-23(33)31-21)26(35)30-15-18-4-6-20(7-5-18)27(36)37/h1-9,14,17H,10-13,15-16H2,(H,29,34)(H,30,35)(H,36,37)
InChIKeyPDEDPIGHZHTCOW-UHFFFAOYSA-N
MW514.54 g/mol
LogP2.12
Rot. Bonds8

About 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid

4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 70244851) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
PubChem CID70244851
Molecular FormulaC27H26N6O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC Name4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cccc3nc(C(=O)NCc4ccnc(N5CCOCC5)c4)cn23)cc1
InChIInChI=1S/C27H26N6O5/c34-25(29-16-19-8-9-28-24(14-19)32-10-12-38-13-11-32)21-17-33-22(2-1-3-23(33)31-21)26(35)30-15-18-4-6-20(7-5-18)27(36)37/h1-9,14,17H,10-13,15-16H2,(H,29,34)(H,30,35)(H,36,37)
InChIKeyPDEDPIGHZHTCOW-UHFFFAOYSA-N
XLogP2.12
TPSA138.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid (CID 70244851) is 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cccc3nc(C(=O)NCc4ccnc(N5CCOCC5)c4)cn23)cc1.
What is the InChIKey of 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is PDEDPIGHZHTCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5/c34-25(29-16-19-8-9-28-24(14-19)32-10-12-38-13-11-32)21-17-33-22(2-1-3-23(33)31-21)26(35)30-15-18-4-6-20(7-5-18)27(36)37/h1-9,14,17H,10-13,15-16H2,(H,29,34)(H,30,35)(H,36,37).
What are the key properties of 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?
4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 514.54 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 70244851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).